Information card for entry 7052287

Structure parameters

• Formula: C14 H18 B2 N2 Ni O10 S4
• Calculated formula: C14 H18 B2 N2 Ni O10 S4
• SMILES: [Ni]12(SC(=O)C(=O)S2)SC(=O)C(=O)S1.[nH+]1ccc(cc1)B(O)O.[nH+]1ccc(cc1)B(O)O.O.O
• Title of publication: Pyridinium boronic acid salts in crystal synthesis
• Authors of publication: Kara, Hulya; Adams, Christopher J.; Orpen, A. Guy; Podesta, Thomas J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1461
• a: 7.2518 ± 0.0008 Å
• b: 7.4685 ± 0.0009 Å
• c: 20.571 ± 0.002 Å
• α: 94.368 ± 0.002°
• β: 94.193 ± 0.002°
• γ: 92.638 ± 0.002°
• Cell volume: 1106.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No